KRb5S4(ClO6)2

Alexandria ALEX

Alex-ID: agm010899459 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula

KRb5S4(ClO6)2

Alex-ID

agm010899459

Elements

Sites

Space group

P4/mnc (#128)

Crystal system

tetragonal

Volume

1,036.64

Å³

Cell a

9.2015

Cell b

9.2015

Cell c

12.2437

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KRb5S4(ClO6)2

2.00 · 4.2%

10.00 · 20.8%

8.00 · 16.7%

4.00 · 8.3%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0085

eV/atom

Formation energy

-2.2123

eV/atom

Corrected total energy

-275.1036

Raw total energy

-252.9410

Electronic Structure

Indirect band gap

5.3228

Direct band gap

5.3279

DOS at Fermi level

0.0000

Total magnetisation

0.0658

μB

Additional Information

Prototype ID

AB2C4D5E12_2_spg128

Decomposition

Rb2SO4 Rb2S2O7 K2SO4 S8O RbCl

Computed at

2024-12-22 18:21:25

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010899459).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010899459
data_agm010899459
_cell_length_a     9.20147
_cell_length_b     9.20147
_cell_length_c     12.24370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1036.63836
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.81299 0.68701 0.25000 1.00000
  Rb4 Rb 0.18701 0.31299 0.25000 1.00000
  Rb5 Rb 0.68701 0.18701 0.75000 1.00000
  Rb6 Rb 0.31299 0.81299 0.75000 1.00000
  Rb7 Rb 0.68701 0.18701 0.25000 1.00000
  Rb8 Rb 0.31299 0.81299 0.25000 1.00000
  Rb9 Rb 0.18701 0.31299 0.75000 1.00000
  Rb10 Rb 0.81299 0.68701 0.75000 1.00000
  S1 S 0.56899 0.90340 0.50000 1.00000
  S2 S 0.43101 0.09660 0.50000 1.00000
  S3 S 0.93101 0.40340 0.00000 1.00000
  S4 S 0.06899 0.59660 0.00000 1.00000
  S5 S 0.90340 0.43101 0.50000 1.00000
  S6 S 0.09660 0.56899 0.50000 1.00000
  S7 S 0.40340 0.06899 0.00000 1.00000
  S8 S 0.59660 0.93101 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.25452 1.00000
  Cl2 Cl 0.00000 0.00000 0.75452 1.00000
  Cl3 Cl 0.50000 0.50000 0.74548 1.00000
  Cl4 Cl 0.00000 0.00000 0.24548 1.00000
  O1 O 0.78433 0.53763 0.50000 1.00000
  O2 O 0.21567 0.46237 0.50000 1.00000
  O3 O 0.71567 0.03763 0.00000 1.00000
  O4 O 0.28433 0.96237 0.00000 1.00000
  O5 O 0.53763 0.21567 0.50000 1.00000
  O6 O 0.46237 0.78433 0.50000 1.00000
  O7 O 0.03763 0.28433 0.00000 1.00000
  O8 O 0.96237 0.71567 0.00000 1.00000
  O9 O 0.08623 0.65606 0.39926 1.00000
  O10 O 0.91377 0.34394 0.39926 1.00000
  O11 O 0.41377 0.15606 0.89926 1.00000
  O12 O 0.58623 0.84394 0.89926 1.00000
  O13 O 0.65606 0.91377 0.39926 1.00000
  O14 O 0.34394 0.08623 0.39926 1.00000
  O15 O 0.15606 0.58623 0.89926 1.00000
  O16 O 0.84394 0.41377 0.89926 1.00000
  O17 O 0.91377 0.34394 0.60074 1.00000
  O18 O 0.08623 0.65606 0.60074 1.00000
  O19 O 0.58623 0.84394 0.10074 1.00000
  O20 O 0.41377 0.15606 0.10074 1.00000
  O21 O 0.34394 0.08623 0.60074 1.00000
  O22 O 0.65606 0.91377 0.60074 1.00000
  O23 O 0.84394 0.41377 0.10074 1.00000
  O24 O 0.15606 0.58623 0.10074 1.00000

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